MolNFT v1 · #58300 · protein

Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium falciparum in complex with NAS91-11

3AZB · Beta-hydroxyacyl-acp dehydratase: “Beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from plasmodium falciparum in complex with NAS91-11”. X-ray diffraction, 1 ligand (KM1), 20 pockets (best druggability 0.82). MolNFT v1…

PDB: 3AZB
Type: protein
Length: 3,434 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-hydroxyacyl-acp dehydratase
EC: 4.2.1.-
UniProt: Q965D7
Ligands: KM1
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 6 distinct chains · 20% helix, 40% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, F, G, L, M, R, S, X	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	146	21% helix, 42% strand	Q965D7
B, H, N, T	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	141	21% helix, 38% strand	Q965D7
C, O	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	144	18% helix, 40% strand	Q965D7
D, J, P, V	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	140	21% helix, 38% strand	Q965D7
E, K, Q, W	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	142	20% helix, 40% strand	Q965D7
I, U	Beta-hydroxyacyl-acp dehydratase (EC 4.2.1.-)	protein	143	21% helix, 41% strand	Q965D7

Ligands and binding sites

KM1 · 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline · ligand · 5 copies · chains C, D, G, H, I, J, O, P
GOL · Glycerol · additive · 12 copies · chains A, B, E, C, D, F, G, H, J, I, L, K, M, N, Q, O, P, R, S, T, U, V, W, X

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1089	0.82	0.83	100	GOL
2	914	0.82	0.83	87	GOL
3	1106	0.81	0.82	94	GOL
4	980	0.80	0.81	78	GOL
5	127	0.72	0.92	29	KM1

Interfaces

38 interfaces between chains.

A–B · 1421 Å² buried · 15 hydrogen bonds · protein-protein
M–N · 1421 Å² buried · 16 hydrogen bonds · protein-protein
E–F · 1392 Å² buried · 13 hydrogen bonds · protein-protein
S–T · 1381 Å² buried · 11 hydrogen bonds · protein-protein
Q–R · 1376 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

3AZB · Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Plasmodium falciparum in… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q965D7
Elsewhere: RCSB PDB 3AZB · PDBe 3AZB · UniProt Q965D7

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